MMsINC Database Search


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MMsINC code: MMs02402925

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(NCCO)ccc3NCCO)c(O)cc1

InChI:

InChI=1/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.04 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -2.34894	SlogP: 0.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0239914	Sterimol/B1: 2.44531	Sterimol/B2: 2.73839	Sterimol/B3: 2.80265
Sterimol/B4: 9.80718	Sterimol/L: 15.3638

Surface and Volume Properties
Accessible surface: 585.66	Positive charged surface: 434.152	Negative charged surface: 151.508	Volume: 313.375
Hydrophobic surface: 340.752	Hydrophilic surface: 244.908

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.